4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one

C16H16F3N3O — CID 164692889

IUPAC4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1Cc2[nH]cnc2C(c2ccccc2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)7-6-14(23)22-8-12(11-4-2-1-3-5-11)15-13(9-22)20-10-21-15/h1-5,10,12H,6-9H2,(H,20,21)
InChIKeyQQNVZKYVEJLFKI-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.23
Rot. Bonds3

About 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one

4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 164692889) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID164692889
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1Cc2[nH]cnc2C(c2ccccc2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)7-6-14(23)22-8-12(11-4-2-1-3-5-11)15-13(9-22)20-10-21-15/h1-5,10,12H,6-9H2,(H,20,21)
InChIKeyQQNVZKYVEJLFKI-UHFFFAOYSA-N
XLogP3.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one (CID 164692889) is 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one is O=C(CCC(F)(F)F)N1Cc2[nH]cnc2C(c2ccccc2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is QQNVZKYVEJLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)7-6-14(23)22-8-12(11-4-2-1-3-5-11)15-13(9-22)20-10-21-15/h1-5,10,12H,6-9H2,(H,20,21).
What are the key properties of 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one?
4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 323.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 164692889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).